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Home > Nitro Compounds > 946-46-3
946-46-3 | Benzenecarbothioic acid, 4-nitro-, O-ethyl ester
CAS No: 946-46-3 Catalog No: AG00H5Q6 MDL No:
Product Description
Catalog Number:
AG00H5Q6
Chemical Name:
Benzenecarbothioic acid, 4-nitro-, O-ethyl ester
CAS Number:
946-46-3
Molecular Formula:
C9H9NO3S
Molecular Weight:
211.2377
IUPAC Name:
O-ethyl 4-nitrobenzenecarbothioate
InChI:
InChI=1S/C9H9NO3S/c1-2-13-9(14)7-3-5-8(6-4-7)10(11)12/h3-6H,2H2,1H3
InChI Key:
CZDUVAWUDPKANA-UHFFFAOYSA-N
SMILES:
CCOC(=S)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.03g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
211.235g/mol
Monoisotopic Mass:
211.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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